1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea

C21H29N5O3S — CID 166633509

IUPAC1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(NS(=O)(=O)c2ccc(C)cc2)cc1CC
InChIInChI=1S/C21H29N5O3S/c1-5-15-12-17(26-30(28,29)18-10-8-14(4)9-11-18)13-16(6-2)19(15)24-21(27)25-20(22)23-7-3/h8-13,26H,5-7H2,1-4H3,(H4,22,23,24,25,27)
InChIKeyJMRKHKYTDDDVKK-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.38
Rot. Bonds7

About 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea

1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea (PubChem CID 166633509) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea.

Molecular Properties

Compound Name1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea
PubChem CID166633509
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea
SMILESCC/N=C(\N)NC(=O)Nc1c(CC)cc(NS(=O)(=O)c2ccc(C)cc2)cc1CC
InChIInChI=1S/C21H29N5O3S/c1-5-15-12-17(26-30(28,29)18-10-8-14(4)9-11-18)13-16(6-2)19(15)24-21(27)25-20(22)23-7-3/h8-13,26H,5-7H2,1-4H3,(H4,22,23,24,25,27)
InChIKeyJMRKHKYTDDDVKK-UHFFFAOYSA-N
XLogP3.38
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea?
The IUPAC name of 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea (CID 166633509) is 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea.
What is the SMILES notation for 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea?
The canonical SMILES for 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea is CC/N=C(\N)NC(=O)Nc1c(CC)cc(NS(=O)(=O)c2ccc(C)cc2)cc1CC.
What is the InChIKey of 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea?
The InChIKey is JMRKHKYTDDDVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-5-15-12-17(26-30(28,29)18-10-8-14(4)9-11-18)13-16(6-2)19(15)24-21(27)25-20(22)23-7-3/h8-13,26H,5-7H2,1-4H3,(H4,22,23,24,25,27).
What are the key properties of 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea?
1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea has a molecular weight of 431.56 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-diethyl-4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(N'-ethylcarbamimidoyl)urea is sourced from PubChem (CID 166633509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).